[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate

C14H22O8 — CID 92643864

IUPAC[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C14H22O8/c1-7(19-9(3)15)13(21-11(5)17)14(22-12(6)18)8(2)20-10(4)16/h7-8,13-14H,1-6H3/t7-,8+,13-,14-/m0/s1
InChIKeyXNZDDCYYLSDAMR-NVIQENEESA-N
MW318.32 g/mol
LogP0.75
Rot. Bonds7

About [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate (PubChem CID 92643864) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
PubChem CID92643864
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C14H22O8/c1-7(19-9(3)15)13(21-11(5)17)14(22-12(6)18)8(2)20-10(4)16/h7-8,13-14H,1-6H3/t7-,8+,13-,14-/m0/s1
InChIKeyXNZDDCYYLSDAMR-NVIQENEESA-N
XLogP0.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate with MolForge

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Related Compounds

(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
3-fluorobutan-2-yl acetate
CID 15210783
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897
[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate
CID 25259225
(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
CID 558695
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
CID 172559655
propan-2-yl acetate;hydrochloride
CID 87336432
(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
CID 54434658

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate (CID 92643864) is [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate is CC(=O)O[C@H]([C@@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate?
The InChIKey is XNZDDCYYLSDAMR-NVIQENEESA-N. The full InChI is InChI=1S/C14H22O8/c1-7(19-9(3)15)13(21-11(5)17)14(22-12(6)18)8(2)20-10(4)16/h7-8,13-14H,1-6H3/t7-,8+,13-,14-/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate?
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate has a molecular weight of 318.32 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate is sourced from PubChem (CID 92643864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).